Subject: Re. CCL:PROGRAM : ZINDO ??

From: [email-masked] (Max Muir )
Date: Mon, 29 Aug 94 10:49:20 -0700

Folks,

ZINDO produces energy levels, molecular orbitals, energies of formation,
population analyses, dipole moment, atomic charges, etc, and is parameterized
for the first 30 elements, bromine and iodine, and the second row transition
metals.  SCF types: Restricted Hartree-Fock, Unrestricted Hartree-Fock, and
Restricted Open-shell Hartree-Fock (which allows one to model compounds
containing transition metal elements.) There is a wide range of calculation
methods available (Extended Huckel, Iterative Extended Huckel, CNDO/1 and 2,
INDO/1 and 2, PPP, etc) and ZINDO performs single point energy calculations,
optimization calculations (to give ground or transition states), CI spectra
to model uv-vis spectra (singlets, doublets, etc., Rumer general CI, GUGA CI,
Frequency calculations (to characterize the optimized geometry) and Frequency
Optimization calculations (to Optimize and then do a Frequency calculation).
Along with this are options to calculate non-linear optical properties alpha,
beta and gamma (static and frequency dependant).  The user can apply a static
electric field, point charges, and vary the strength and frequency of the field.
ZINDO contains the Kirkwood Onsager's self-consistent reaction field model which
is particulary useful for predicting the effects of solvation on stucture and on
uv-vis spectra, and offers both spherical and elliptical cavity shapes.

There is further info in the CCL archives.  More details on ZINDO can be
obtained by sending a message:

  select chemistry
  get info/software-packages/ZINDO.note
to [email-masked], or via gopher(port 73), WWW, anon. ftp(pub/chemistry) on
  gopher://www.ccl.net:73/11/info/software-packages

I am also happy to discuss ZINDO with anyone by email.

Regards,

Max Muir